Compound Detail
CHEMBL3431337
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COc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCS5)[C@H](O)C3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3431337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBNJLJBABAOROR-IEBWSBKVSA-N |
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
2.90
ALogP
9
HBA
2
HBD
92.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.2 | 6.45 | 63.1 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.5 | 6.45 | 316.2 | 2 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.1 | 4.9 | 7943.3 | 4 |
| HepG2 CHEMBL395 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3430912 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma cruzi | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma brucei brucei | 2 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine